Quantum ESPRESSO: Structured Data¶
We present in this page the structured representations for the Quantum ESPRESSO modeling application, and for its specific compute parameters.
Application¶
``` json { "\(id": "software-directory/modeling/espresso", "\)schema": "http://json-schema.org/draft-07/schema#", "title": "espresso app schema", "type": "object", "properties": { "name": { "enum": [ "espresso" ] }, "summary": { "enum": [ "Quantum Espresso" ] }, "version": { "enum": [ "5.2.1", "5.4.0", "6.0.0", "6.3", "6.4.1", "6.5.0", "6.6.0", "6.7.0", "6.8.0", "7.0", "7.2", "7.3" ] } } }
```
``` json { "name": "espresso", "shortName": "qe", "summary": "Quantum Espresso", "version": "7.2" }
```
Compute Parameters¶
`` json
{
"$id": "software-directory/modeling/espresso/arguments",
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "quantum espresso arguments schema",
"type": "object",
"properties": {
"nimage": {
"description": "Processors can be divided into differentimages, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.",
"type": "integer",
"default": 1,
"minimum": 1,
"maximum": 100
},
"npools": {
"description": "Each image can be subpartitioned intopools, each taking care of a group of k-points.",
"type": "integer",
"default": 1,
"minimum": 1,
"maximum": 100
},
"nband": {
"description": "Each pool is subpartitioned intoband groups, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).",
"type": "integer",
"default": 1,
"minimum": 1,
"maximum": 100
},
"ntg": {
"description": "In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed totaskgroups so that each group can process several wavefunctions at the same time.",
"type": "integer",
"default": 1,
"minimum": 1,
"maximum": 100
},
"ndiag": {
"description": "A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across thelinear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.",
"type": "integer",
"default": 1,
"minimum": 1,
"maximum": 100
}
},
"additionalProperties": false
}
```
``` json { "nband": 1, "npools": 1, "ntg": 1 }
```